3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile

C57H69N7O13 — CID 157219578

IUPAC3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile
SMILESCC(C)(C)c1cc(C#N)c(O)c([N+](=O)[O-])c1.CC(C)(C)c1cc(C=O)c(O)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(O)c(C=O)c1.COc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-].COc1c(N)cc(C(C)(C)C)cc1C#N
InChIInChI=1S/C12H14N2O3.C12H16N2O.C11H12N2O3.C11H13NO4.C11H14O2/c1-12(2,3)9-5-8(7-13)11(17-4)10(6-9)14(15)16;1-12(2,3)9-5-8(7-13)11(15-4)10(14)6-9;1-11(2,3)8-4-7(6-12)10(14)9(5-8)13(15)16;1-11(2,3)8-4-7(6-13)10(14)9(5-8)12(15)16;1-11(2,3)9-4-5-10(13)8(6-9)7-12/h5-6H,1-4H3;5-6H,14H2,1-4H3;4-5,14H,1-3H3;4-6,14H,1-3H3;4-7,13H,1-3H3
InChIKeyASUZJGVOBATVHW-UHFFFAOYSA-N
MW1060.21 g/mol
LogP12.60
Rot. Bonds7

About 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile

3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile (PubChem CID 157219578) has the molecular formula C57H69N7O13 and a molecular weight of 1060.21 g/mol. Its IUPAC name is 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile
PubChem CID157219578
Molecular FormulaC57H69N7O13
Molecular Weight1060.21 g/mol
Exact Mass1059.50
IUPAC Name3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile
SMILESCC(C)(C)c1cc(C#N)c(O)c([N+](=O)[O-])c1.CC(C)(C)c1cc(C=O)c(O)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(O)c(C=O)c1.COc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-].COc1c(N)cc(C(C)(C)C)cc1C#N
InChIInChI=1S/C12H14N2O3.C12H16N2O.C11H12N2O3.C11H13NO4.C11H14O2/c1-12(2,3)9-5-8(7-13)11(17-4)10(6-9)14(15)16;1-12(2,3)9-5-8(7-13)11(15-4)10(14)6-9;1-11(2,3)8-4-7(6-12)10(14)9(5-8)13(15)16;1-11(2,3)8-4-7(6-13)10(14)9(5-8)12(15)16;1-11(2,3)9-4-5-10(13)8(6-9)7-12/h5-6H,1-4H3;5-6H,14H2,1-4H3;4-5,14H,1-3H3;4-6,14H,1-3H3;4-7,13H,1-3H3
InChIKeyASUZJGVOBATVHW-UHFFFAOYSA-N
XLogP12.60
TPSA340.10 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.21
LogP ≤ 512.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile?
The IUPAC name of 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile (CID 157219578) is 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile.
What is the SMILES notation for 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile?
The canonical SMILES for 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile is CC(C)(C)c1cc(C#N)c(O)c([N+](=O)[O-])c1.CC(C)(C)c1cc(C=O)c(O)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(O)c(C=O)c1.COc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-].COc1c(N)cc(C(C)(C)C)cc1C#N.
What is the InChIKey of 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile?
The InChIKey is ASUZJGVOBATVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3.C12H16N2O.C11H12N2O3.C11H13NO4.C11H14O2/c1-12(2,3)9-5-8(7-13)11(17-4)10(6-9)14(15)16;1-12(2,3)9-5-8(7-13)11(15-4)10(14)6-9;1-11(2,3)8-4-7(6-12)10(14)9(5-8)13(15)16;1-11(2,3)8-4-7(6-13)10(14)9(5-8)12(15)16;1-11(2,3)9-4-5-10(13)8(6-9)7-12/h5-6H,1-4H3;5-6H,14H2,1-4H3;4-5,14H,1-3H3;4-6,14H,1-3H3;4-7,13H,1-3H3.
What are the key properties of 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile?
3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile has a molecular weight of 1060.21 g/mol, XLogP of 12.60, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile is sourced from PubChem (CID 157219578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).